2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one

C26H26BrN9OS — CID 157197648

IUPAC2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCC(C)n1cnnc1-c1cccc(Br)n1.CC(C)n1cnnc1-c1cccc(N2Cc3ccsc3C2=O)n1
InChIInChI=1S/C16H15N5OS.C10H11BrN4/c1-10(2)21-9-17-19-15(21)12-4-3-5-13(18-12)20-8-11-6-7-23-14(11)16(20)22;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h3-7,9-10H,8H2,1-2H3;3-7H,1-2H3
InChIKeyAQKXROSDDNUFFM-UHFFFAOYSA-N
MW592.53 g/mol
LogP5.83
Rot. Bonds5

About 2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one

2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 157197648) has the molecular formula C26H26BrN9OS and a molecular weight of 592.53 g/mol. Its IUPAC name is 2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID157197648
Molecular FormulaC26H26BrN9OS
Molecular Weight592.53 g/mol
Exact Mass591.12
IUPAC Name2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCC(C)n1cnnc1-c1cccc(Br)n1.CC(C)n1cnnc1-c1cccc(N2Cc3ccsc3C2=O)n1
InChIInChI=1S/C16H15N5OS.C10H11BrN4/c1-10(2)21-9-17-19-15(21)12-4-3-5-13(18-12)20-8-11-6-7-23-14(11)16(20)22;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h3-7,9-10H,8H2,1-2H3;3-7H,1-2H3
InChIKeyAQKXROSDDNUFFM-UHFFFAOYSA-N
XLogP5.83
TPSA107.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.53
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 157197648) is 2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one is CC(C)n1cnnc1-c1cccc(Br)n1.CC(C)n1cnnc1-c1cccc(N2Cc3ccsc3C2=O)n1.
What is the InChIKey of 2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is AQKXROSDDNUFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS.C10H11BrN4/c1-10(2)21-9-17-19-15(21)12-4-3-5-13(18-12)20-8-11-6-7-23-14(11)16(20)22;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h3-7,9-10H,8H2,1-2H3;3-7H,1-2H3.
What are the key properties of 2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 592.53 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine;5-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 157197648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).